material

Ge

ID:

mp-137

DOI:

10.17188/1189725


Tags: Germanium

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
0.144 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.144 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
5.61 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Ge
Band Gap
0.356 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
P43212 [96]
Hall
P 4nw 2abw
Point Group
422
Crystal System
tetragonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
ZnO (mp-2133) <1 0 1> <0 0 1> 0.001 217.9
MgO (mp-1265) <1 0 0> <0 0 1> 0.003 36.3
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.003 72.6
MgO (mp-1265) <1 1 0> <1 0 0> 0.003 128.5
TiO2 (mp-390) <0 0 1> <0 0 1> 0.004 72.6
NaCl (mp-22862) <1 0 0> <0 0 1> 0.006 290.6
KP(HO2)2 (mp-23959) <0 1 1> <1 0 0> 0.017 214.1
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.022 145.3
PbS (mp-21276) <1 0 0> <0 0 1> 0.031 36.3
C (mp-48) <0 0 1> <1 1 1> 0.032 211.9
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.032 145.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.032 290.6
SiC (mp-11714) <0 0 1> <0 0 1> 0.033 290.6
LiF (mp-1138) <1 1 0> <1 0 0> 0.034 214.1
CdWO4 (mp-19387) <0 1 1> <1 0 1> 0.045 280.8
PbS (mp-21276) <1 1 0> <0 0 1> 0.046 254.2
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.049 254.2
Al (mp-134) <1 0 0> <0 0 1> 0.058 145.3
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.068 217.9
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.072 342.6
C (mp-66) <1 1 0> <1 1 0> 0.093 181.7
Ni (mp-23) <1 0 0> <1 0 0> 0.095 299.8
CdS (mp-672) <1 1 1> <1 0 0> 0.101 256.9
ZnO (mp-2133) <1 0 0> <1 1 0> 0.101 121.1
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.103 299.8
C (mp-66) <1 0 0> <1 0 0> 0.116 128.5
InP (mp-20351) <1 1 0> <0 0 1> 0.131 254.2
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.133 302.8
DyScO3 (mp-31120) <0 0 1> <1 1 1> 0.142 282.5
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.143 181.7
GaN (mp-804) <0 0 1> <1 0 0> 0.144 299.8
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.152 256.9
TbScO3 (mp-31119) <0 0 1> <1 1 1> 0.155 282.5
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.158 242.3
Cu (mp-30) <1 1 0> <1 1 0> 0.167 181.7
Cu (mp-30) <1 0 0> <1 0 0> 0.167 128.5
Bi2Se3 (mp-541837) <1 0 0> <0 0 1> 0.179 254.2
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.180 326.9
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.186 181.6
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.199 56.2
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.202 282.5
YAlO3 (mp-3792) <1 1 0> <1 1 1> 0.202 282.5
YAlO3 (mp-3792) <0 1 1> <1 0 1> 0.205 336.9
ZnO (mp-2133) <1 1 1> <1 0 1> 0.217 280.8
Te2W (mp-22693) <0 0 1> <1 1 0> 0.219 181.7
Mg (mp-153) <1 0 1> <1 0 0> 0.228 171.3
SiC (mp-7631) <1 0 1> <1 1 1> 0.229 141.2
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.237 290.6
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.249 342.6
MgO (mp-1265) <1 1 1> <1 0 0> 0.249 128.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
140 15 26 0 0 0
15 140 26 0 0 0
26 26 76 0 0 0
0 0 0 44 0 0
0 0 0 0 44 0
0 0 0 0 0 35
Compliance Tensor Sij (10-12Pa-1)
7.7 -0.4 -2.5 0 0 0
-0.4 7.7 -2.5 0 0 0
-2.5 -2.5 14.8 0 0 0
0 0 0 23 0 0
0 0 0 0 23 0
0 0 0 0 0 28.5
Shear Modulus GV
44 GPa
Bulk Modulus KV
54 GPa
Shear Modulus GR
41 GPa
Bulk Modulus KR
51 GPa
Shear Modulus GVRH
42 GPa
Bulk Modulus KVRH
53 GPa
Elastic Anisotropy
0.37
Poisson's Ratio
0.18

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Ge_d
Final Energy/Atom
-4.4785 eV
Corrected Energy
-53.7417 eV
-53.7417 eV = -53.7417 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 173516
  • 173517
  • 173518
  • 173519
  • 173520
  • 173521
  • 173522
  • 173523
  • 173524
  • 173525
  • 173526
  • 173527
  • 173528
  • 419380
  • 16570
  • 16954

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)